ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C25H32N4O3S — CID 28575250

IUPACethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(Cc3cccs3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C25H32N4O3S/c1-3-29-21(18-28-14-12-27(13-15-28)17-20-11-8-16-33-20)22(24(30)32-4-2)23(26-25(29)31)19-9-6-5-7-10-19/h5-11,16,23H,3-4,12-15,17-18H2,1-2H3,(H,26,31)/t23-/m1/s1
InChIKeySMAKKJNMXQXAEC-HSZRJFAPSA-N
MW468.62 g/mol
LogP3.47
Rot. Bonds8

About ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 28575250) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID28575250
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Nameethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(Cc3cccs3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C25H32N4O3S/c1-3-29-21(18-28-14-12-27(13-15-28)17-20-11-8-16-33-20)22(24(30)32-4-2)23(26-25(29)31)19-9-6-5-7-10-19/h5-11,16,23H,3-4,12-15,17-18H2,1-2H3,(H,26,31)/t23-/m1/s1
InChIKeySMAKKJNMXQXAEC-HSZRJFAPSA-N
XLogP3.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 28575200
ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42822253
ethyl 3-ethyl-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025222
ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025126
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823387
ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139110
ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821725
ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625844
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139900
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822911
ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625852

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 28575250) is ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(Cc3cccs3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SMAKKJNMXQXAEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-3-29-21(18-28-14-12-27(13-15-28)17-20-11-8-16-33-20)22(24(30)32-4-2)23(26-25(29)31)19-9-6-5-7-10-19/h5-11,16,23H,3-4,12-15,17-18H2,1-2H3,(H,26,31)/t23-/m1/s1.
What are the key properties of ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 28575250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).